1-(2-aminoacetyl)cyclopropane-1-carboxamide;tert-butyl N-[2-(1-carbamoylcyclopropyl)-2-oxoethyl]carbamate;1-carbamoylcyclopropane-1-carboxylic acid;hydrochloride

C22H36ClN5O9 — CID 160747814

IUPAC1-(2-aminoacetyl)cyclopropane-1-carboxamide;tert-butyl N-[2-(1-carbamoylcyclopropyl)-2-oxoethyl]carbamate;1-carbamoylcyclopropane-1-carboxylic acid;hydrochloride
SMILESCC(C)(C)OC(=O)NCC(=O)C1(C(N)=O)CC1.Cl.NC(=O)C1(C(=O)O)CC1.NCC(=O)C1(C(N)=O)CC1
InChIInChI=1S/C11H18N2O4.C6H10N2O2.C5H7NO3.ClH/c1-10(2,3)17-9(16)13-6-7(14)11(4-5-11)8(12)15;7-3-4(9)6(1-2-6)5(8)10;6-3(7)5(1-2-5)4(8)9;/h4-6H2,1-3H3,(H2,12,15)(H,13,16);1-3,7H2,(H2,8,10);1-2H2,(H2,6,7)(H,8,9);1H
InChIKeyQXQDGZSGEGANJB-UHFFFAOYSA-N
MW550.01 g/mol
LogP-1.12
Rot. Bonds9

About 1-(2-aminoacetyl)cyclopropane-1-carboxamide;tert-butyl N-[2-(1-carbamoylcyclopropyl)-2-oxoethyl]carbamate;1-carbamoylcyclopropane-1-carboxylic acid;hydrochloride

1-(2-aminoacetyl)cyclopropane-1-carboxamide;tert-butyl N-[2-(1-carbamoylcyclopropyl)-2-oxoethyl]carbamate;1-carbamoylcyclopropane-1-carboxylic acid;hydrochloride (PubChem CID 160747814) has the molecular formula C22H36ClN5O9 and a molecular weight of 550.01 g/mol. Its IUPAC name is 1-(2-aminoacetyl)cyclopropane-1-carboxamide;tert-butyl N-[2-(1-carbamoylcyclopropyl)-2-oxoethyl]carbamate;1-carbamoylcyclopropane-1-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-(2-aminoacetyl)cyclopropane-1-carboxamide;tert-butyl N-[2-(1-carbamoylcyclopropyl)-2-oxoethyl]carbamate;1-carbamoylcyclopropane-1-carboxylic acid;hydrochloride
PubChem CID160747814
Molecular FormulaC22H36ClN5O9
Molecular Weight550.01 g/mol
Exact Mass549.22
IUPAC Name1-(2-aminoacetyl)cyclopropane-1-carboxamide;tert-butyl N-[2-(1-carbamoylcyclopropyl)-2-oxoethyl]carbamate;1-carbamoylcyclopropane-1-carboxylic acid;hydrochloride
SMILESCC(C)(C)OC(=O)NCC(=O)C1(C(N)=O)CC1.Cl.NC(=O)C1(C(=O)O)CC1.NCC(=O)C1(C(N)=O)CC1
InChIInChI=1S/C11H18N2O4.C6H10N2O2.C5H7NO3.ClH/c1-10(2,3)17-9(16)13-6-7(14)11(4-5-11)8(12)15;7-3-4(9)6(1-2-6)5(8)10;6-3(7)5(1-2-5)4(8)9;/h4-6H2,1-3H3,(H2,12,15)(H,13,16);1-3,7H2,(H2,8,10);1-2H2,(H2,6,7)(H,8,9);1H
InChIKeyQXQDGZSGEGANJB-UHFFFAOYSA-N
XLogP-1.12
TPSA265.06 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.01
LogP ≤ 5-1.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[[4-(2-aminoacetyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamate
CID 171767514
tert-butyl N-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]carbamate
CID 14236095
tert-butyl N-[(4-carbamoyl-4-methylcyclohexen-1-yl)methyl]carbamate
CID 70318963
tert-butyl N-[2-(methylamino)-2-oxoethyl]carbamate;hydrochloride
CID 91827965
ethane-1,2-diol;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 175289352
3-ethyl-1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylic acid
CID 165470377
tert-butyl N-[[4-(hydroxymethyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamate;4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid
CID 159887949
1-amino-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylic acid
CID 115050658
5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]tricyclo[3.3.0.03,7]octane-1-carboxylic acid
CID 178200775
tert-butyl N-[[4-(hydroxymethyl)piperidin-4-yl]methyl]carbamate;hydrochloride
CID 163332476
1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]cyclopropane-1-carboxylic acid
CID 154533814
tert-butyl N-(4-amino-3-oxobutyl)carbamate
CID 96619413

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoacetyl)cyclopropane-1-carboxamide;tert-butyl N-[2-(1-carbamoylcyclopropyl)-2-oxoethyl]carbamate;1-carbamoylcyclopropane-1-carboxylic acid;hydrochloride?
The IUPAC name of 1-(2-aminoacetyl)cyclopropane-1-carboxamide;tert-butyl N-[2-(1-carbamoylcyclopropyl)-2-oxoethyl]carbamate;1-carbamoylcyclopropane-1-carboxylic acid;hydrochloride (CID 160747814) is 1-(2-aminoacetyl)cyclopropane-1-carboxamide;tert-butyl N-[2-(1-carbamoylcyclopropyl)-2-oxoethyl]carbamate;1-carbamoylcyclopropane-1-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-(2-aminoacetyl)cyclopropane-1-carboxamide;tert-butyl N-[2-(1-carbamoylcyclopropyl)-2-oxoethyl]carbamate;1-carbamoylcyclopropane-1-carboxylic acid;hydrochloride?
The canonical SMILES for 1-(2-aminoacetyl)cyclopropane-1-carboxamide;tert-butyl N-[2-(1-carbamoylcyclopropyl)-2-oxoethyl]carbamate;1-carbamoylcyclopropane-1-carboxylic acid;hydrochloride is CC(C)(C)OC(=O)NCC(=O)C1(C(N)=O)CC1.Cl.NC(=O)C1(C(=O)O)CC1.NCC(=O)C1(C(N)=O)CC1.
What is the InChIKey of 1-(2-aminoacetyl)cyclopropane-1-carboxamide;tert-butyl N-[2-(1-carbamoylcyclopropyl)-2-oxoethyl]carbamate;1-carbamoylcyclopropane-1-carboxylic acid;hydrochloride?
The InChIKey is QXQDGZSGEGANJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O4.C6H10N2O2.C5H7NO3.ClH/c1-10(2,3)17-9(16)13-6-7(14)11(4-5-11)8(12)15;7-3-4(9)6(1-2-6)5(8)10;6-3(7)5(1-2-5)4(8)9;/h4-6H2,1-3H3,(H2,12,15)(H,13,16);1-3,7H2,(H2,8,10);1-2H2,(H2,6,7)(H,8,9);1H.
What are the key properties of 1-(2-aminoacetyl)cyclopropane-1-carboxamide;tert-butyl N-[2-(1-carbamoylcyclopropyl)-2-oxoethyl]carbamate;1-carbamoylcyclopropane-1-carboxylic acid;hydrochloride?
1-(2-aminoacetyl)cyclopropane-1-carboxamide;tert-butyl N-[2-(1-carbamoylcyclopropyl)-2-oxoethyl]carbamate;1-carbamoylcyclopropane-1-carboxylic acid;hydrochloride has a molecular weight of 550.01 g/mol, XLogP of -1.12, 9 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoacetyl)cyclopropane-1-carboxamide;tert-butyl N-[2-(1-carbamoylcyclopropyl)-2-oxoethyl]carbamate;1-carbamoylcyclopropane-1-carboxylic acid;hydrochloride is sourced from PubChem (CID 160747814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).