tert-butyl N-[2-[2-[[(1R)-1-(4-cyanophenyl)ethyl]carbamoyl]phenyl]ethyl]carbamate

C23H27N3O3 — CID 167894250

IUPACtert-butyl N-[2-[2-[[(1R)-1-(4-cyanophenyl)ethyl]carbamoyl]phenyl]ethyl]carbamate
SMILESC[C@@H](NC(=O)c1ccccc1CCNC(=O)OC(C)(C)C)c1ccc(C#N)cc1
InChIInChI=1S/C23H27N3O3/c1-16(18-11-9-17(15-24)10-12-18)26-21(27)20-8-6-5-7-19(20)13-14-25-22(28)29-23(2,3)4/h5-12,16H,13-14H2,1-4H3,(H,25,28)(H,26,27)/t16-/m1/s1
InChIKeyMNOZIYAZBLXVPR-MRXNPFEDSA-N
MW393.49 g/mol
LogP4.12
Rot. Bonds6

About tert-butyl N-[2-[2-[[(1R)-1-(4-cyanophenyl)ethyl]carbamoyl]phenyl]ethyl]carbamate

tert-butyl N-[2-[2-[[(1R)-1-(4-cyanophenyl)ethyl]carbamoyl]phenyl]ethyl]carbamate (PubChem CID 167894250) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[[(1R)-1-(4-cyanophenyl)ethyl]carbamoyl]phenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-[[(1R)-1-(4-cyanophenyl)ethyl]carbamoyl]phenyl]ethyl]carbamate
PubChem CID167894250
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Nametert-butyl N-[2-[2-[[(1R)-1-(4-cyanophenyl)ethyl]carbamoyl]phenyl]ethyl]carbamate
SMILESC[C@@H](NC(=O)c1ccccc1CCNC(=O)OC(C)(C)C)c1ccc(C#N)cc1
InChIInChI=1S/C23H27N3O3/c1-16(18-11-9-17(15-24)10-12-18)26-21(27)20-8-6-5-7-19(20)13-14-25-22(28)29-23(2,3)4/h5-12,16H,13-14H2,1-4H3,(H,25,28)(H,26,27)/t16-/m1/s1
InChIKeyMNOZIYAZBLXVPR-MRXNPFEDSA-N
XLogP4.12
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[2-[2-[[(1R)-1-(4-ethoxyphenyl)ethyl]carbamoyl]phenyl]ethyl]carbamate
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tert-butyl N-[2-[2-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamoyl]phenyl]ethyl]carbamate
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tert-butyl N-[2-[2-[[(1R)-1-[4-(difluoromethoxy)phenyl]ethyl]carbamoyl]phenyl]ethyl]carbamate
CID 167780378
tert-butyl N-[(1S)-1-(4-cyanophenyl)ethyl]carbamate
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tert-butyl N-[2-[2-[(E,4S)-4-hydroxypent-2-en-2-yl]phenyl]ethyl]carbamate
CID 102483419
tert-butyl N-[2-(4-cyano-2-fluorophenyl)ethyl]carbamate
CID 141083538
tert-butyl N-[2-[[2-[[(1R)-1-(3,4-dimethoxyphenyl)ethyl]carbamoyl]phenyl]methylamino]-2-oxoethyl]carbamate
CID 170337687
2-chloro-N-[1-[1-(4-cyanophenyl)ethylamino]-1-oxopropan-2-yl]benzamide
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tert-butyl N-[(1R)-1-(4-cyanophenyl)-2-phenylethyl]carbamate
CID 102141553
tert-butyl N-[2-[2-(2-hydroxyethyl)phenyl]ethyl]carbamate
CID 141182923
tert-butyl N-[(1S)-1-(4-cyanophenyl)-2-hydroxyethyl]carbamate
CID 124648636
tert-butyl N-[2-[1-(4-cyanophenyl)ethylamino]ethyl]-N-methylcarbamate
CID 103921202

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[[(1R)-1-(4-cyanophenyl)ethyl]carbamoyl]phenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-[[(1R)-1-(4-cyanophenyl)ethyl]carbamoyl]phenyl]ethyl]carbamate (CID 167894250) is tert-butyl N-[2-[2-[[(1R)-1-(4-cyanophenyl)ethyl]carbamoyl]phenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-[[(1R)-1-(4-cyanophenyl)ethyl]carbamoyl]phenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-[[(1R)-1-(4-cyanophenyl)ethyl]carbamoyl]phenyl]ethyl]carbamate is C[C@@H](NC(=O)c1ccccc1CCNC(=O)OC(C)(C)C)c1ccc(C#N)cc1.
What is the InChIKey of tert-butyl N-[2-[2-[[(1R)-1-(4-cyanophenyl)ethyl]carbamoyl]phenyl]ethyl]carbamate?
The InChIKey is MNOZIYAZBLXVPR-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H27N3O3/c1-16(18-11-9-17(15-24)10-12-18)26-21(27)20-8-6-5-7-19(20)13-14-25-22(28)29-23(2,3)4/h5-12,16H,13-14H2,1-4H3,(H,25,28)(H,26,27)/t16-/m1/s1.
What are the key properties of tert-butyl N-[2-[2-[[(1R)-1-(4-cyanophenyl)ethyl]carbamoyl]phenyl]ethyl]carbamate?
tert-butyl N-[2-[2-[[(1R)-1-(4-cyanophenyl)ethyl]carbamoyl]phenyl]ethyl]carbamate has a molecular weight of 393.49 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-[[(1R)-1-(4-cyanophenyl)ethyl]carbamoyl]phenyl]ethyl]carbamate is sourced from PubChem (CID 167894250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).