tert-butyl N-[1-[(2-methyl-2-pyrrolidin-1-ylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C22H35N3O3 — CID 110413926

IUPACtert-butyl N-[1-[(2-methyl-2-pyrrolidin-1-ylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)NCC(C)(C)N1CCCC1
InChIInChI=1S/C22H35N3O3/c1-21(2,3)28-20(27)24-18(15-17-11-7-6-8-12-17)19(26)23-16-22(4,5)25-13-9-10-14-25/h6-8,11-12,18H,9-10,13-16H2,1-5H3,(H,23,26)(H,24,27)
InChIKeyHXCOTQNVXCBEIP-UHFFFAOYSA-N
MW389.54 g/mol
LogP3.11
Rot. Bonds7

About tert-butyl N-[1-[(2-methyl-2-pyrrolidin-1-ylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[1-[(2-methyl-2-pyrrolidin-1-ylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 110413926) has the molecular formula C22H35N3O3 and a molecular weight of 389.54 g/mol. Its IUPAC name is tert-butyl N-[1-[(2-methyl-2-pyrrolidin-1-ylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(2-methyl-2-pyrrolidin-1-ylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID110413926
Molecular FormulaC22H35N3O3
Molecular Weight389.54 g/mol
Exact Mass389.27
IUPAC Nametert-butyl N-[1-[(2-methyl-2-pyrrolidin-1-ylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)NCC(C)(C)N1CCCC1
InChIInChI=1S/C22H35N3O3/c1-21(2,3)28-20(27)24-18(15-17-11-7-6-8-12-17)19(26)23-16-22(4,5)25-13-9-10-14-25/h6-8,11-12,18H,9-10,13-16H2,1-5H3,(H,23,26)(H,24,27)
InChIKeyHXCOTQNVXCBEIP-UHFFFAOYSA-N
XLogP3.11
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(2S)-1-(2,2-dimethylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 123799196
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CID 69432098
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamate
CID 51108543
2-methyl-N-(2-methyl-2-pyrrolidin-1-ylpropyl)-3-phenylpropanamide
CID 110353481
tert-butyl N-[(2S)-1-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
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2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetic acid
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tert-butyl N-[1-(cyanomethylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
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tert-butyl N-[1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 15225080
2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetate
CID 7014898
tert-butyl N-[(2S)-1-[[(Z)-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]hex-3-enyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 102207573
tert-butyl N-[1-[(1-hydroxycyclopentyl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(2-methyl-2-pyrrolidin-1-ylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[(2-methyl-2-pyrrolidin-1-ylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 110413926) is tert-butyl N-[1-[(2-methyl-2-pyrrolidin-1-ylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(2-methyl-2-pyrrolidin-1-ylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(2-methyl-2-pyrrolidin-1-ylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate is CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)NCC(C)(C)N1CCCC1.
What is the InChIKey of tert-butyl N-[1-[(2-methyl-2-pyrrolidin-1-ylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is HXCOTQNVXCBEIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O3/c1-21(2,3)28-20(27)24-18(15-17-11-7-6-8-12-17)19(26)23-16-22(4,5)25-13-9-10-14-25/h6-8,11-12,18H,9-10,13-16H2,1-5H3,(H,23,26)(H,24,27).
What are the key properties of tert-butyl N-[1-[(2-methyl-2-pyrrolidin-1-ylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
tert-butyl N-[1-[(2-methyl-2-pyrrolidin-1-ylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 389.54 g/mol, XLogP of 3.11, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(2-methyl-2-pyrrolidin-1-ylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 110413926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).