9-bicyclo[6.1.0]non-4-ynylmethyl N-[2-[3-(methylamino)-3-oxopropoxy]ethyl]carbamate

C17H26N2O4 — CID 170175803

IUPAC9-bicyclo[6.1.0]non-4-ynylmethyl N-[2-[3-(methylamino)-3-oxopropoxy]ethyl]carbamate
SMILESCNC(=O)CCOCCNC(=O)OCC1C2CCC#CCCC21
InChIInChI=1S/C17H26N2O4/c1-18-16(20)8-10-22-11-9-19-17(21)23-12-15-13-6-4-2-3-5-7-14(13)15/h13-15H,4-12H2,1H3,(H,18,20)(H,19,21)
InChIKeyCMSWABPTOSKGPW-UHFFFAOYSA-N
MW322.41 g/mol
LogP1.30
Rot. Bonds8

About 9-bicyclo[6.1.0]non-4-ynylmethyl N-[2-[3-(methylamino)-3-oxopropoxy]ethyl]carbamate

9-bicyclo[6.1.0]non-4-ynylmethyl N-[2-[3-(methylamino)-3-oxopropoxy]ethyl]carbamate (PubChem CID 170175803) has the molecular formula C17H26N2O4 and a molecular weight of 322.41 g/mol. Its IUPAC name is 9-bicyclo[6.1.0]non-4-ynylmethyl N-[2-[3-(methylamino)-3-oxopropoxy]ethyl]carbamate.

Molecular Properties

Compound Name9-bicyclo[6.1.0]non-4-ynylmethyl N-[2-[3-(methylamino)-3-oxopropoxy]ethyl]carbamate
PubChem CID170175803
Molecular FormulaC17H26N2O4
Molecular Weight322.41 g/mol
Exact Mass322.19
IUPAC Name9-bicyclo[6.1.0]non-4-ynylmethyl N-[2-[3-(methylamino)-3-oxopropoxy]ethyl]carbamate
SMILESCNC(=O)CCOCCNC(=O)OCC1C2CCC#CCCC21
InChIInChI=1S/C17H26N2O4/c1-18-16(20)8-10-22-11-9-19-17(21)23-12-15-13-6-4-2-3-5-7-14(13)15/h13-15H,4-12H2,1H3,(H,18,20)(H,19,21)
InChIKeyCMSWABPTOSKGPW-UHFFFAOYSA-N
XLogP1.30
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

9-bicyclo[6.1.0]non-4-ynylmethyl N-[2-[2-[2-[2-[2-[2-[3-(butylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 170071872
[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 75412402
[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 172948321
[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 75412395
3-[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]-N-[2-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide
CID 134575563
9-bicyclo[6.1.0]non-4-ynylmethyl N-[2-[2-[2-[[(4Z)-9-bicyclo[6.1.0]non-4-enyl]methoxycarbonylamino]ethoxy]ethoxy]ethyl]carbamate
CID 137402895
(2,3,4,5,6-pentafluorophenyl) 3-[2-(8-bicyclo[5.1.0]oct-3-ynylmethoxycarbonylamino)ethoxy]propanoate
CID 168721948
9-bicyclo[6.1.0]non-4-ynylmethyl N-[2-[3-(2-hydroxyethyldisulfanyl)propoxy]ethyl]carbamate
CID 167151238
(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 121242067
[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethylamino]ethyl]carbamate
CID 168801078
2-[2-[2-[2-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonyloxy]ethoxy]ethoxy]ethoxy]ethyl 3-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]propanoate
CID 155646072
2-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethyl hydrogen phosphate
CID 169303589

Frequently Asked Questions

What is the IUPAC name of 9-bicyclo[6.1.0]non-4-ynylmethyl N-[2-[3-(methylamino)-3-oxopropoxy]ethyl]carbamate?
The IUPAC name of 9-bicyclo[6.1.0]non-4-ynylmethyl N-[2-[3-(methylamino)-3-oxopropoxy]ethyl]carbamate (CID 170175803) is 9-bicyclo[6.1.0]non-4-ynylmethyl N-[2-[3-(methylamino)-3-oxopropoxy]ethyl]carbamate.
What is the SMILES notation for 9-bicyclo[6.1.0]non-4-ynylmethyl N-[2-[3-(methylamino)-3-oxopropoxy]ethyl]carbamate?
The canonical SMILES for 9-bicyclo[6.1.0]non-4-ynylmethyl N-[2-[3-(methylamino)-3-oxopropoxy]ethyl]carbamate is CNC(=O)CCOCCNC(=O)OCC1C2CCC#CCCC21.
What is the InChIKey of 9-bicyclo[6.1.0]non-4-ynylmethyl N-[2-[3-(methylamino)-3-oxopropoxy]ethyl]carbamate?
The InChIKey is CMSWABPTOSKGPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O4/c1-18-16(20)8-10-22-11-9-19-17(21)23-12-15-13-6-4-2-3-5-7-14(13)15/h13-15H,4-12H2,1H3,(H,18,20)(H,19,21).
What are the key properties of 9-bicyclo[6.1.0]non-4-ynylmethyl N-[2-[3-(methylamino)-3-oxopropoxy]ethyl]carbamate?
9-bicyclo[6.1.0]non-4-ynylmethyl N-[2-[3-(methylamino)-3-oxopropoxy]ethyl]carbamate has a molecular weight of 322.41 g/mol, XLogP of 1.30, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bicyclo[6.1.0]non-4-ynylmethyl N-[2-[3-(methylamino)-3-oxopropoxy]ethyl]carbamate is sourced from PubChem (CID 170175803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).