tert-butyl N-[(3S,4R)-1-(2-methoxypropyl)-4-phenylpyrrolidin-3-yl]carbamate

C19H30N2O3 — CID 175109136

IUPACtert-butyl N-[(3S,4R)-1-(2-methoxypropyl)-4-phenylpyrrolidin-3-yl]carbamate
SMILESCOC(C)CN1C[C@@H](NC(=O)OC(C)(C)C)[C@H](c2ccccc2)C1
InChIInChI=1S/C19H30N2O3/c1-14(23-5)11-21-12-16(15-9-7-6-8-10-15)17(13-21)20-18(22)24-19(2,3)4/h6-10,14,16-17H,11-13H2,1-5H3,(H,20,22)/t14?,16-,17+/m0/s1
InChIKeyIFENMWZJAUZGIW-MWSTZMHHSA-N
MW334.46 g/mol
LogP3.01
Rot. Bonds5

About tert-butyl N-[(3S,4R)-1-(2-methoxypropyl)-4-phenylpyrrolidin-3-yl]carbamate

tert-butyl N-[(3S,4R)-1-(2-methoxypropyl)-4-phenylpyrrolidin-3-yl]carbamate (PubChem CID 175109136) has the molecular formula C19H30N2O3 and a molecular weight of 334.46 g/mol. Its IUPAC name is tert-butyl N-[(3S,4R)-1-(2-methoxypropyl)-4-phenylpyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,4R)-1-(2-methoxypropyl)-4-phenylpyrrolidin-3-yl]carbamate
PubChem CID175109136
Molecular FormulaC19H30N2O3
Molecular Weight334.46 g/mol
Exact Mass334.23
IUPAC Nametert-butyl N-[(3S,4R)-1-(2-methoxypropyl)-4-phenylpyrrolidin-3-yl]carbamate
SMILESCOC(C)CN1C[C@@H](NC(=O)OC(C)(C)C)[C@H](c2ccccc2)C1
InChIInChI=1S/C19H30N2O3/c1-14(23-5)11-21-12-16(15-9-7-6-8-10-15)17(13-21)20-18(22)24-19(2,3)4/h6-10,14,16-17H,11-13H2,1-5H3,(H,20,22)/t14?,16-,17+/m0/s1
InChIKeyIFENMWZJAUZGIW-MWSTZMHHSA-N
XLogP3.01
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(3R,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]carbamate
CID 124748766
tert-butyl N-[4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamate
CID 175382566
tert-butyl N-[(3S,4R)-1-[(6-chloro-2-pyridinyl)methyl]-4-phenylpyrrolidin-3-yl]carbamate
CID 100738459
tert-butyl N-[[(3S,4R)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]carbamate
CID 151294404
tert-butyl N-[(1S)-2-phenylcyclopropyl]carbamate
CID 58486461
tert-butyl N-[(3S,4S)-1-benzyl-4-(3-fluorophenyl)pyrrolidin-3-yl]carbamate
CID 125181078
tert-butyl N-[(3S,4R)-1-[2-(methanesulfonamido)acetyl]-4-phenylpyrrolidin-3-yl]carbamate
CID 100741005
tert-butyl N-[(1S,2R)-2-phenylcyclopropyl]carbamate;carbonic acid
CID 70980362
tert-butyl N-[(3R,4R)-1-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-3-yl]carbamate
CID 11784143
(3S,4R)-1-[(2S)-2-methoxypropyl]-4-phenylpyrrolidin-3-amine
CID 89188707
1-[(2S)-2-methoxypropyl]-4-phenylpyrrolidin-3-amine
CID 89188709
tert-butyl N-[(4R)-4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamate
CID 146300570

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,4R)-1-(2-methoxypropyl)-4-phenylpyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,4R)-1-(2-methoxypropyl)-4-phenylpyrrolidin-3-yl]carbamate (CID 175109136) is tert-butyl N-[(3S,4R)-1-(2-methoxypropyl)-4-phenylpyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,4R)-1-(2-methoxypropyl)-4-phenylpyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,4R)-1-(2-methoxypropyl)-4-phenylpyrrolidin-3-yl]carbamate is COC(C)CN1C[C@@H](NC(=O)OC(C)(C)C)[C@H](c2ccccc2)C1.
What is the InChIKey of tert-butyl N-[(3S,4R)-1-(2-methoxypropyl)-4-phenylpyrrolidin-3-yl]carbamate?
The InChIKey is IFENMWZJAUZGIW-MWSTZMHHSA-N. The full InChI is InChI=1S/C19H30N2O3/c1-14(23-5)11-21-12-16(15-9-7-6-8-10-15)17(13-21)20-18(22)24-19(2,3)4/h6-10,14,16-17H,11-13H2,1-5H3,(H,20,22)/t14?,16-,17+/m0/s1.
What are the key properties of tert-butyl N-[(3S,4R)-1-(2-methoxypropyl)-4-phenylpyrrolidin-3-yl]carbamate?
tert-butyl N-[(3S,4R)-1-(2-methoxypropyl)-4-phenylpyrrolidin-3-yl]carbamate has a molecular weight of 334.46 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,4R)-1-(2-methoxypropyl)-4-phenylpyrrolidin-3-yl]carbamate is sourced from PubChem (CID 175109136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).