tert-butyl N-[(3R)-1-[(1S)-2-amino-1-(3-methylphenyl)ethyl]pyrrolidin-3-yl]carbamate

C18H29N3O2 — CID 30734721

IUPACtert-butyl N-[(3R)-1-[(1S)-2-amino-1-(3-methylphenyl)ethyl]pyrrolidin-3-yl]carbamate
SMILESCc1cccc([C@@H](CN)N2CC[C@@H](NC(=O)OC(C)(C)C)C2)c1
InChIInChI=1S/C18H29N3O2/c1-13-6-5-7-14(10-13)16(11-19)21-9-8-15(12-21)20-17(22)23-18(2,3)4/h5-7,10,15-16H,8-9,11-12,19H2,1-4H3,(H,20,22)/t15-,16-/m1/s1
InChIKeyITPUKCZTUMISDI-HZPDHXFCSA-N
MW319.45 g/mol
LogP2.59
Rot. Bonds4

About tert-butyl N-[(3R)-1-[(1S)-2-amino-1-(3-methylphenyl)ethyl]pyrrolidin-3-yl]carbamate

tert-butyl N-[(3R)-1-[(1S)-2-amino-1-(3-methylphenyl)ethyl]pyrrolidin-3-yl]carbamate (PubChem CID 30734721) has the molecular formula C18H29N3O2 and a molecular weight of 319.45 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[(1S)-2-amino-1-(3-methylphenyl)ethyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-[(1S)-2-amino-1-(3-methylphenyl)ethyl]pyrrolidin-3-yl]carbamate
PubChem CID30734721
Molecular FormulaC18H29N3O2
Molecular Weight319.45 g/mol
Exact Mass319.23
IUPAC Nametert-butyl N-[(3R)-1-[(1S)-2-amino-1-(3-methylphenyl)ethyl]pyrrolidin-3-yl]carbamate
SMILESCc1cccc([C@@H](CN)N2CC[C@@H](NC(=O)OC(C)(C)C)C2)c1
InChIInChI=1S/C18H29N3O2/c1-13-6-5-7-14(10-13)16(11-19)21-9-8-15(12-21)20-17(22)23-18(2,3)4/h5-7,10,15-16H,8-9,11-12,19H2,1-4H3,(H,20,22)/t15-,16-/m1/s1
InChIKeyITPUKCZTUMISDI-HZPDHXFCSA-N
XLogP2.59
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[1-[2-amino-1-(3-methylphenyl)ethyl]pyrrolidin-3-yl]carbamate
CID 44890970
tert-butyl N-[(3R)-1-[(1S)-2-amino-1-(3-bromophenyl)ethyl]pyrrolidin-3-yl]carbamate
CID 124929567
tert-butyl N-[1-[2-amino-1-(4-aminophenyl)ethyl]pyrrolidin-3-yl]carbamate
CID 44890974
tert-butyl N-[(3S)-1-[(1S)-2-amino-1-(4-methoxyphenyl)ethyl]pyrrolidin-3-yl]carbamate
CID 124525333
tert-butyl N-[(3S)-1-[(1S)-2-amino-1-(2-aminophenyl)ethyl]pyrrolidin-3-yl]carbamate
CID 124525327
(2S)-2-(3-methylphenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]acetic acid
CID 125434621
(2R)-2-(3-methylphenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]acetic acid
CID 125434622
ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-phenylacetate
CID 135312159
1-[2-amino-1-(3-methylphenyl)ethyl]-3-methylpiperidin-4-ol
CID 114677976
(2R)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-phenylacetic acid
CID 124704828
2-(4-methylphenyl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]acetic acid
CID 84819716
tert-butyl N-[(3R)-1-(3-methylphenyl)pyrrolidin-3-yl]carbamate;sulfur dioxide
CID 165075706

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[(1S)-2-amino-1-(3-methylphenyl)ethyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-[(1S)-2-amino-1-(3-methylphenyl)ethyl]pyrrolidin-3-yl]carbamate (CID 30734721) is tert-butyl N-[(3R)-1-[(1S)-2-amino-1-(3-methylphenyl)ethyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-[(1S)-2-amino-1-(3-methylphenyl)ethyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-[(1S)-2-amino-1-(3-methylphenyl)ethyl]pyrrolidin-3-yl]carbamate is Cc1cccc([C@@H](CN)N2CC[C@@H](NC(=O)OC(C)(C)C)C2)c1.
What is the InChIKey of tert-butyl N-[(3R)-1-[(1S)-2-amino-1-(3-methylphenyl)ethyl]pyrrolidin-3-yl]carbamate?
The InChIKey is ITPUKCZTUMISDI-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H29N3O2/c1-13-6-5-7-14(10-13)16(11-19)21-9-8-15(12-21)20-17(22)23-18(2,3)4/h5-7,10,15-16H,8-9,11-12,19H2,1-4H3,(H,20,22)/t15-,16-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-[(1S)-2-amino-1-(3-methylphenyl)ethyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3R)-1-[(1S)-2-amino-1-(3-methylphenyl)ethyl]pyrrolidin-3-yl]carbamate has a molecular weight of 319.45 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-[(1S)-2-amino-1-(3-methylphenyl)ethyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 30734721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).