tert-butyl N-[2-[[1-(hydroxymethyl)cyclopropyl]methylamino]ethyl]carbamate

C12H24N2O3 — CID 115671394

IUPACtert-butyl N-[2-[[1-(hydroxymethyl)cyclopropyl]methylamino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNCC1(CO)CC1
InChIInChI=1S/C12H24N2O3/c1-11(2,3)17-10(16)14-7-6-13-8-12(9-15)4-5-12/h13,15H,4-9H2,1-3H3,(H,14,16)
InChIKeyQPHSWNSSHPPDOC-UHFFFAOYSA-N
MW244.33 g/mol
LogP0.87
Rot. Bonds6

About tert-butyl N-[2-[[1-(hydroxymethyl)cyclopropyl]methylamino]ethyl]carbamate

tert-butyl N-[2-[[1-(hydroxymethyl)cyclopropyl]methylamino]ethyl]carbamate (PubChem CID 115671394) has the molecular formula C12H24N2O3 and a molecular weight of 244.33 g/mol. Its IUPAC name is tert-butyl N-[2-[[1-(hydroxymethyl)cyclopropyl]methylamino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[1-(hydroxymethyl)cyclopropyl]methylamino]ethyl]carbamate
PubChem CID115671394
Molecular FormulaC12H24N2O3
Molecular Weight244.33 g/mol
Exact Mass244.18
IUPAC Nametert-butyl N-[2-[[1-(hydroxymethyl)cyclopropyl]methylamino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNCC1(CO)CC1
InChIInChI=1S/C12H24N2O3/c1-11(2,3)17-10(16)14-7-6-13-8-12(9-15)4-5-12/h13,15H,4-9H2,1-3H3,(H,14,16)
InChIKeyQPHSWNSSHPPDOC-UHFFFAOYSA-N
XLogP0.87
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[(1-ethylcyclopropyl)methylamino]ethyl]carbamate
CID 103735451
tert-butyl N-[3-[[1-(hydroxymethyl)cyclopentyl]methylamino]propyl]carbamate
CID 115358654
tert-butyl N-[[2-(hydroxymethyl)spiro[3.3]heptan-2-yl]methyl]carbamate
CID 121207999
tert-butyl N-[[4-(hydroxymethyl)piperidin-4-yl]methyl]carbamate;hydrochloride
CID 163332476
tert-butyl 3-[[1-(hydroxymethyl)cyclohexyl]methylamino]propanoate
CID 103263101
methyl 2-[[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclopropyl]methylamino]acetate
CID 139401080
2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclobutyl]acetic acid
CID 81165533
tert-butyl N-[2-[[1-(hydroxymethyl)cyclohexyl]amino]ethyl]carbamate
CID 112555055
tert-butyl N-[3-[[1-(2-methylpropyl)cyclopentyl]methylamino]propyl]carbamate
CID 103821958
tert-butyl N-[2-(propylamino)ethyl]carbamate
CID 14925149
tert-butyl N-[1-[[1-(hydroxymethyl)cyclohexyl]methylamino]butan-2-yl]carbamate
CID 107250152
tert-butyl N-[2-[[1-(hydroxymethyl)cyclohexyl]methylamino]ethyl]-N-propan-2-ylcarbamate
CID 107245582

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[1-(hydroxymethyl)cyclopropyl]methylamino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[1-(hydroxymethyl)cyclopropyl]methylamino]ethyl]carbamate (CID 115671394) is tert-butyl N-[2-[[1-(hydroxymethyl)cyclopropyl]methylamino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[1-(hydroxymethyl)cyclopropyl]methylamino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[1-(hydroxymethyl)cyclopropyl]methylamino]ethyl]carbamate is CC(C)(C)OC(=O)NCCNCC1(CO)CC1.
What is the InChIKey of tert-butyl N-[2-[[1-(hydroxymethyl)cyclopropyl]methylamino]ethyl]carbamate?
The InChIKey is QPHSWNSSHPPDOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O3/c1-11(2,3)17-10(16)14-7-6-13-8-12(9-15)4-5-12/h13,15H,4-9H2,1-3H3,(H,14,16).
What are the key properties of tert-butyl N-[2-[[1-(hydroxymethyl)cyclopropyl]methylamino]ethyl]carbamate?
tert-butyl N-[2-[[1-(hydroxymethyl)cyclopropyl]methylamino]ethyl]carbamate has a molecular weight of 244.33 g/mol, XLogP of 0.87, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[1-(hydroxymethyl)cyclopropyl]methylamino]ethyl]carbamate is sourced from PubChem (CID 115671394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).