benzyl N-[1-(hydroxymethyl)cyclopropyl]carbamate;ethyl 1-(phenylmethoxycarbonylamino)cyclopropane-1-carboxylate

C26H32N2O7 — CID 158945243

IUPACbenzyl N-[1-(hydroxymethyl)cyclopropyl]carbamate;ethyl 1-(phenylmethoxycarbonylamino)cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(NC(=O)OCc2ccccc2)CC1.O=C(NC1(CO)CC1)OCc1ccccc1
InChIInChI=1S/C14H17NO4.C12H15NO3/c1-2-18-12(16)14(8-9-14)15-13(17)19-10-11-6-4-3-5-7-11;14-9-12(6-7-12)13-11(15)16-8-10-4-2-1-3-5-10/h3-7H,2,8-10H2,1H3,(H,15,17);1-5,14H,6-9H2,(H,13,15)
InChIKeyJKSYFBSADZNUQX-UHFFFAOYSA-N
MW484.55 g/mol
LogP3.45
Rot. Bonds9

About benzyl N-[1-(hydroxymethyl)cyclopropyl]carbamate;ethyl 1-(phenylmethoxycarbonylamino)cyclopropane-1-carboxylate

benzyl N-[1-(hydroxymethyl)cyclopropyl]carbamate;ethyl 1-(phenylmethoxycarbonylamino)cyclopropane-1-carboxylate (PubChem CID 158945243) has the molecular formula C26H32N2O7 and a molecular weight of 484.55 g/mol. Its IUPAC name is benzyl N-[1-(hydroxymethyl)cyclopropyl]carbamate;ethyl 1-(phenylmethoxycarbonylamino)cyclopropane-1-carboxylate.

Molecular Properties

Compound Namebenzyl N-[1-(hydroxymethyl)cyclopropyl]carbamate;ethyl 1-(phenylmethoxycarbonylamino)cyclopropane-1-carboxylate
PubChem CID158945243
Molecular FormulaC26H32N2O7
Molecular Weight484.55 g/mol
Exact Mass484.22
IUPAC Namebenzyl N-[1-(hydroxymethyl)cyclopropyl]carbamate;ethyl 1-(phenylmethoxycarbonylamino)cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(NC(=O)OCc2ccccc2)CC1.O=C(NC1(CO)CC1)OCc1ccccc1
InChIInChI=1S/C14H17NO4.C12H15NO3/c1-2-18-12(16)14(8-9-14)15-13(17)19-10-11-6-4-3-5-7-11;14-9-12(6-7-12)13-11(15)16-8-10-4-2-1-3-5-10/h3-7H,2,8-10H2,1H3,(H,15,17);1-5,14H,6-9H2,(H,13,15)
InChIKeyJKSYFBSADZNUQX-UHFFFAOYSA-N
XLogP3.45
TPSA123.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.55
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-oxo-3-[1-(phenylmethoxycarbonylamino)cyclopropyl]propanoate
CID 134181852
benzyl N-[1-(hydroxymethyl)cyclopropyl]carbamate;[1-(phenylmethoxycarbonylamino)cyclopropyl]methyl methanesulfonate
CID 159709052
(2R)-2-[[1-(phenylmethoxycarbonylamino)cyclopropanecarbonyl]amino]propanoic acid
CID 70234502
ethyl 1-(phenylmethoxycarbonylaminomethyl)cyclopropane-1-carboxylate
CID 139907855
methyl (2R,3R)-2,3-dimethyl-8-(phenylmethoxycarbonylamino)-1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 101468170
trans-methyl (4R,5R)-4,5-dimethoxy-1-(phenylmethoxycarbonylamino)cycloheptane-1-carboxylate
CID 23629479
2-trimethylsilylethyl 1-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 23252917
9-O-benzyl 7-O-ethyl 7-(phenylmethoxycarbonylamino)-3-oxa-9-azabicyclo[3.3.1]nonane-7,9-dicarboxylate
CID 171936751
methyl 3-(phenylmethoxycarbonylamino)oxetane-3-carboxylate
CID 129285191
benzyl N-[1-(propoxymethyl)cyclopentyl]carbamate
CID 11580159
methyl (2R,3R)-8-[[(2R,3R)-2,3-dimethyl-8-(phenylmethoxycarbonylamino)-1,4-dioxaspiro[4.5]decane-8-carbonyl]amino]-2,3-dimethyl-1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 101481496
benzyl N-[4-(aminomethyl)-1-bicyclo[2.2.2]octanyl]carbamate;hydrochloride
CID 155387433

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-(hydroxymethyl)cyclopropyl]carbamate;ethyl 1-(phenylmethoxycarbonylamino)cyclopropane-1-carboxylate?
The IUPAC name of benzyl N-[1-(hydroxymethyl)cyclopropyl]carbamate;ethyl 1-(phenylmethoxycarbonylamino)cyclopropane-1-carboxylate (CID 158945243) is benzyl N-[1-(hydroxymethyl)cyclopropyl]carbamate;ethyl 1-(phenylmethoxycarbonylamino)cyclopropane-1-carboxylate.
What is the SMILES notation for benzyl N-[1-(hydroxymethyl)cyclopropyl]carbamate;ethyl 1-(phenylmethoxycarbonylamino)cyclopropane-1-carboxylate?
The canonical SMILES for benzyl N-[1-(hydroxymethyl)cyclopropyl]carbamate;ethyl 1-(phenylmethoxycarbonylamino)cyclopropane-1-carboxylate is CCOC(=O)C1(NC(=O)OCc2ccccc2)CC1.O=C(NC1(CO)CC1)OCc1ccccc1.
What is the InChIKey of benzyl N-[1-(hydroxymethyl)cyclopropyl]carbamate;ethyl 1-(phenylmethoxycarbonylamino)cyclopropane-1-carboxylate?
The InChIKey is JKSYFBSADZNUQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4.C12H15NO3/c1-2-18-12(16)14(8-9-14)15-13(17)19-10-11-6-4-3-5-7-11;14-9-12(6-7-12)13-11(15)16-8-10-4-2-1-3-5-10/h3-7H,2,8-10H2,1H3,(H,15,17);1-5,14H,6-9H2,(H,13,15).
What are the key properties of benzyl N-[1-(hydroxymethyl)cyclopropyl]carbamate;ethyl 1-(phenylmethoxycarbonylamino)cyclopropane-1-carboxylate?
benzyl N-[1-(hydroxymethyl)cyclopropyl]carbamate;ethyl 1-(phenylmethoxycarbonylamino)cyclopropane-1-carboxylate has a molecular weight of 484.55 g/mol, XLogP of 3.45, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-(hydroxymethyl)cyclopropyl]carbamate;ethyl 1-(phenylmethoxycarbonylamino)cyclopropane-1-carboxylate is sourced from PubChem (CID 158945243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).