tert-butyl N-[(1S,2S)-2-(3-cyanopropyl)-1-(phenylmethoxymethyl)cyclopropyl]carbamate

C20H28N2O3 — CID 134841921

IUPACtert-butyl N-[(1S,2S)-2-(3-cyanopropyl)-1-(phenylmethoxymethyl)cyclopropyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@]1(COCc2ccccc2)C[C@@H]1CCCC#N
InChIInChI=1S/C20H28N2O3/c1-19(2,3)25-18(23)22-20(13-17(20)11-7-8-12-21)15-24-14-16-9-5-4-6-10-16/h4-6,9-10,17H,7-8,11,13-15H2,1-3H3,(H,22,23)/t17-,20+/m0/s1
InChIKeyHFVVFXMUNFACJA-FXAWDEMLSA-N
MW344.45 g/mol
LogP4.18
Rot. Bonds8

About tert-butyl N-[(1S,2S)-2-(3-cyanopropyl)-1-(phenylmethoxymethyl)cyclopropyl]carbamate

tert-butyl N-[(1S,2S)-2-(3-cyanopropyl)-1-(phenylmethoxymethyl)cyclopropyl]carbamate (PubChem CID 134841921) has the molecular formula C20H28N2O3 and a molecular weight of 344.45 g/mol. Its IUPAC name is tert-butyl N-[(1S,2S)-2-(3-cyanopropyl)-1-(phenylmethoxymethyl)cyclopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,2S)-2-(3-cyanopropyl)-1-(phenylmethoxymethyl)cyclopropyl]carbamate
PubChem CID134841921
Molecular FormulaC20H28N2O3
Molecular Weight344.45 g/mol
Exact Mass344.21
IUPAC Nametert-butyl N-[(1S,2S)-2-(3-cyanopropyl)-1-(phenylmethoxymethyl)cyclopropyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@]1(COCc2ccccc2)C[C@@H]1CCCC#N
InChIInChI=1S/C20H28N2O3/c1-19(2,3)25-18(23)22-20(13-17(20)11-7-8-12-21)15-24-14-16-9-5-4-6-10-16/h4-6,9-10,17H,7-8,11,13-15H2,1-3H3,(H,22,23)/t17-,20+/m0/s1
InChIKeyHFVVFXMUNFACJA-FXAWDEMLSA-N
XLogP4.18
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2S)-2-(3-cyanopropyl)-1-(phenylmethoxymethyl)cyclopropyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,2S)-2-(3-cyanopropyl)-1-(phenylmethoxymethyl)cyclopropyl]carbamate (CID 134841921) is tert-butyl N-[(1S,2S)-2-(3-cyanopropyl)-1-(phenylmethoxymethyl)cyclopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,2S)-2-(3-cyanopropyl)-1-(phenylmethoxymethyl)cyclopropyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,2S)-2-(3-cyanopropyl)-1-(phenylmethoxymethyl)cyclopropyl]carbamate is CC(C)(C)OC(=O)N[C@@]1(COCc2ccccc2)C[C@@H]1CCCC#N.
What is the InChIKey of tert-butyl N-[(1S,2S)-2-(3-cyanopropyl)-1-(phenylmethoxymethyl)cyclopropyl]carbamate?
The InChIKey is HFVVFXMUNFACJA-FXAWDEMLSA-N. The full InChI is InChI=1S/C20H28N2O3/c1-19(2,3)25-18(23)22-20(13-17(20)11-7-8-12-21)15-24-14-16-9-5-4-6-10-16/h4-6,9-10,17H,7-8,11,13-15H2,1-3H3,(H,22,23)/t17-,20+/m0/s1.
What are the key properties of tert-butyl N-[(1S,2S)-2-(3-cyanopropyl)-1-(phenylmethoxymethyl)cyclopropyl]carbamate?
tert-butyl N-[(1S,2S)-2-(3-cyanopropyl)-1-(phenylmethoxymethyl)cyclopropyl]carbamate has a molecular weight of 344.45 g/mol, XLogP of 4.18, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,2S)-2-(3-cyanopropyl)-1-(phenylmethoxymethyl)cyclopropyl]carbamate is sourced from PubChem (CID 134841921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).