4-[1-(hydroxymethyl)cyclopropyl]butyl N-[4-[1-(hydroxymethyl)cyclopropyl]butyl]carbamate

C17H31NO4 — CID 59125175

IUPAC4-[1-(hydroxymethyl)cyclopropyl]butyl N-[4-[1-(hydroxymethyl)cyclopropyl]butyl]carbamate
SMILESO=C(NCCCCC1(CO)CC1)OCCCCC1(CO)CC1
InChIInChI=1S/C17H31NO4/c19-13-16(7-8-16)5-1-3-11-18-15(21)22-12-4-2-6-17(14-20)9-10-17/h19-20H,1-14H2,(H,18,21)
InChIKeyQCIAPVJRIVPDRY-UHFFFAOYSA-N
MW313.44 g/mol
LogP2.60
Rot. Bonds12

About 4-[1-(hydroxymethyl)cyclopropyl]butyl N-[4-[1-(hydroxymethyl)cyclopropyl]butyl]carbamate

4-[1-(hydroxymethyl)cyclopropyl]butyl N-[4-[1-(hydroxymethyl)cyclopropyl]butyl]carbamate (PubChem CID 59125175) has the molecular formula C17H31NO4 and a molecular weight of 313.44 g/mol. Its IUPAC name is 4-[1-(hydroxymethyl)cyclopropyl]butyl N-[4-[1-(hydroxymethyl)cyclopropyl]butyl]carbamate.

Molecular Properties

Compound Name4-[1-(hydroxymethyl)cyclopropyl]butyl N-[4-[1-(hydroxymethyl)cyclopropyl]butyl]carbamate
PubChem CID59125175
Molecular FormulaC17H31NO4
Molecular Weight313.44 g/mol
Exact Mass313.23
IUPAC Name4-[1-(hydroxymethyl)cyclopropyl]butyl N-[4-[1-(hydroxymethyl)cyclopropyl]butyl]carbamate
SMILESO=C(NCCCCC1(CO)CC1)OCCCCC1(CO)CC1
InChIInChI=1S/C17H31NO4/c19-13-16(7-8-16)5-1-3-11-18-15(21)22-12-4-2-6-17(14-20)9-10-17/h19-20H,1-14H2,(H,18,21)
InChIKeyQCIAPVJRIVPDRY-UHFFFAOYSA-N
XLogP2.60
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 52.60
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

4-hydroxybutyl N-[4-(4-hydroxybutoxycarbonylamino)butyl]carbamate
CID 175946939
undecyl N-octylcarbamate
CID 168918698
37-(octadecylcarbamoyloxy)heptatriacontyl N-octadecylcarbamate
CID 156779925
hexyl N-tetradecylcarbamate
CID 91739120
[1-[5-(methylamino)pentyl]cyclopropyl]methanol
CID 142820171
azane;octyl N-octylcarbamate
CID 175531380
3-pyrrolidin-1-ylpropyl N-[6-(3-pyrrolidin-1-ylpropoxycarbonylamino)hexyl]carbamate
CID 156847303
4-[4-[6-[4-[4-(4-hydroxybutoxy)-4-oxobutanoyl]oxybutoxycarbonylamino]hexylcarbamoyloxy]butoxy]-4-oxobutanoic acid
CID 101096938
3-piperidin-1-ylpropyl N-[6-(3-piperidin-1-ylpropoxycarbonylamino)hexyl]carbamate
CID 156847315
2-(methylamino)ethyl N-[6-(methylamino)hexyl]carbamate
CID 155417435
7-(butoxycarbonylamino)heptylcarbamic acid
CID 139823149
6-(2-hydroxyethoxycarbonylamino)hexanoic acid
CID 170252830

Frequently Asked Questions

What is the IUPAC name of 4-[1-(hydroxymethyl)cyclopropyl]butyl N-[4-[1-(hydroxymethyl)cyclopropyl]butyl]carbamate?
The IUPAC name of 4-[1-(hydroxymethyl)cyclopropyl]butyl N-[4-[1-(hydroxymethyl)cyclopropyl]butyl]carbamate (CID 59125175) is 4-[1-(hydroxymethyl)cyclopropyl]butyl N-[4-[1-(hydroxymethyl)cyclopropyl]butyl]carbamate.
What is the SMILES notation for 4-[1-(hydroxymethyl)cyclopropyl]butyl N-[4-[1-(hydroxymethyl)cyclopropyl]butyl]carbamate?
The canonical SMILES for 4-[1-(hydroxymethyl)cyclopropyl]butyl N-[4-[1-(hydroxymethyl)cyclopropyl]butyl]carbamate is O=C(NCCCCC1(CO)CC1)OCCCCC1(CO)CC1.
What is the InChIKey of 4-[1-(hydroxymethyl)cyclopropyl]butyl N-[4-[1-(hydroxymethyl)cyclopropyl]butyl]carbamate?
The InChIKey is QCIAPVJRIVPDRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO4/c19-13-16(7-8-16)5-1-3-11-18-15(21)22-12-4-2-6-17(14-20)9-10-17/h19-20H,1-14H2,(H,18,21).
What are the key properties of 4-[1-(hydroxymethyl)cyclopropyl]butyl N-[4-[1-(hydroxymethyl)cyclopropyl]butyl]carbamate?
4-[1-(hydroxymethyl)cyclopropyl]butyl N-[4-[1-(hydroxymethyl)cyclopropyl]butyl]carbamate has a molecular weight of 313.44 g/mol, XLogP of 2.60, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(hydroxymethyl)cyclopropyl]butyl N-[4-[1-(hydroxymethyl)cyclopropyl]butyl]carbamate is sourced from PubChem (CID 59125175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).