ethyl N-[(2-propan-2-ylphenyl)methyl]-N-[(3S)-pyrrolidin-3-yl]carbamate

C17H26N2O2 — CID 44578371

IUPACethyl N-[(2-propan-2-ylphenyl)methyl]-N-[(3S)-pyrrolidin-3-yl]carbamate
SMILESCCOC(=O)N(Cc1ccccc1C(C)C)[C@H]1CCNC1
InChIInChI=1S/C17H26N2O2/c1-4-21-17(20)19(15-9-10-18-11-15)12-14-7-5-6-8-16(14)13(2)3/h5-8,13,15,18H,4,9-12H2,1-3H3/t15-/m0/s1
InChIKeyXROTXTXRLBZJNT-HNNXBMFYSA-N
MW290.41 g/mol
LogP3.13
Rot. Bonds5

About ethyl N-[(2-propan-2-ylphenyl)methyl]-N-[(3S)-pyrrolidin-3-yl]carbamate

ethyl N-[(2-propan-2-ylphenyl)methyl]-N-[(3S)-pyrrolidin-3-yl]carbamate (PubChem CID 44578371) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is ethyl N-[(2-propan-2-ylphenyl)methyl]-N-[(3S)-pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[(2-propan-2-ylphenyl)methyl]-N-[(3S)-pyrrolidin-3-yl]carbamate
PubChem CID44578371
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Nameethyl N-[(2-propan-2-ylphenyl)methyl]-N-[(3S)-pyrrolidin-3-yl]carbamate
SMILESCCOC(=O)N(Cc1ccccc1C(C)C)[C@H]1CCNC1
InChIInChI=1S/C17H26N2O2/c1-4-21-17(20)19(15-9-10-18-11-15)12-14-7-5-6-8-16(14)13(2)3/h5-8,13,15,18H,4,9-12H2,1-3H3/t15-/m0/s1
InChIKeyXROTXTXRLBZJNT-HNNXBMFYSA-N
XLogP3.13
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[(2-propan-2-ylphenyl)methyl]-N-[(3S)-pyrrolidin-3-yl]carbamate?
The IUPAC name of ethyl N-[(2-propan-2-ylphenyl)methyl]-N-[(3S)-pyrrolidin-3-yl]carbamate (CID 44578371) is ethyl N-[(2-propan-2-ylphenyl)methyl]-N-[(3S)-pyrrolidin-3-yl]carbamate.
What is the SMILES notation for ethyl N-[(2-propan-2-ylphenyl)methyl]-N-[(3S)-pyrrolidin-3-yl]carbamate?
The canonical SMILES for ethyl N-[(2-propan-2-ylphenyl)methyl]-N-[(3S)-pyrrolidin-3-yl]carbamate is CCOC(=O)N(Cc1ccccc1C(C)C)[C@H]1CCNC1.
What is the InChIKey of ethyl N-[(2-propan-2-ylphenyl)methyl]-N-[(3S)-pyrrolidin-3-yl]carbamate?
The InChIKey is XROTXTXRLBZJNT-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-4-21-17(20)19(15-9-10-18-11-15)12-14-7-5-6-8-16(14)13(2)3/h5-8,13,15,18H,4,9-12H2,1-3H3/t15-/m0/s1.
What are the key properties of ethyl N-[(2-propan-2-ylphenyl)methyl]-N-[(3S)-pyrrolidin-3-yl]carbamate?
ethyl N-[(2-propan-2-ylphenyl)methyl]-N-[(3S)-pyrrolidin-3-yl]carbamate has a molecular weight of 290.41 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(2-propan-2-ylphenyl)methyl]-N-[(3S)-pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 44578371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).