tert-butyl N-[1-[2-amino-1-(4-aminophenyl)ethyl]pyrrolidin-3-yl]carbamate

C17H28N4O2 — CID 44890974

IUPACtert-butyl N-[1-[2-amino-1-(4-aminophenyl)ethyl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(C(CN)c2ccc(N)cc2)C1
InChIInChI=1S/C17H28N4O2/c1-17(2,3)23-16(22)20-14-8-9-21(11-14)15(10-18)12-4-6-13(19)7-5-12/h4-7,14-15H,8-11,18-19H2,1-3H3,(H,20,22)
InChIKeyVKXBJVVMIPLVRX-UHFFFAOYSA-N
MW320.44 g/mol
LogP1.87
Rot. Bonds4

About tert-butyl N-[1-[2-amino-1-(4-aminophenyl)ethyl]pyrrolidin-3-yl]carbamate

tert-butyl N-[1-[2-amino-1-(4-aminophenyl)ethyl]pyrrolidin-3-yl]carbamate (PubChem CID 44890974) has the molecular formula C17H28N4O2 and a molecular weight of 320.44 g/mol. Its IUPAC name is tert-butyl N-[1-[2-amino-1-(4-aminophenyl)ethyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-amino-1-(4-aminophenyl)ethyl]pyrrolidin-3-yl]carbamate
PubChem CID44890974
Molecular FormulaC17H28N4O2
Molecular Weight320.44 g/mol
Exact Mass320.22
IUPAC Nametert-butyl N-[1-[2-amino-1-(4-aminophenyl)ethyl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(C(CN)c2ccc(N)cc2)C1
InChIInChI=1S/C17H28N4O2/c1-17(2,3)23-16(22)20-14-8-9-21(11-14)15(10-18)12-4-6-13(19)7-5-12/h4-7,14-15H,8-11,18-19H2,1-3H3,(H,20,22)
InChIKeyVKXBJVVMIPLVRX-UHFFFAOYSA-N
XLogP1.87
TPSA93.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(3S)-1-[(1S)-2-amino-1-(4-methoxyphenyl)ethyl]pyrrolidin-3-yl]carbamate
CID 124525333
tert-butyl N-[(3R)-1-[(1S)-2-amino-1-(3-methylphenyl)ethyl]pyrrolidin-3-yl]carbamate
CID 30734721
tert-butyl N-[1-[2-amino-1-(3-methylphenyl)ethyl]pyrrolidin-3-yl]carbamate
CID 44890970
tert-butyl N-[(3S)-1-[(1S)-2-amino-1-(2-aminophenyl)ethyl]pyrrolidin-3-yl]carbamate
CID 124525327
tert-butyl N-[(3R)-1-[(1S)-2-amino-1-(3-bromophenyl)ethyl]pyrrolidin-3-yl]carbamate
CID 124929567
2-(4-methylphenyl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]acetic acid
CID 84819716
ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-phenylacetate
CID 135312159
(2R)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-phenylacetic acid
CID 124704828
(2R)-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-thiophen-3-ylacetic acid
CID 124928954
tert-butyl N-[1-[1-[4-(1-aminocyclopropyl)phenyl]propyl]piperidin-4-yl]carbamate
CID 166926233
1-[2-amino-1-(4-aminophenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 44890902
tert-butyl N-[(3R)-1-[(1S)-1-(1H-pyrrol-2-yl)ethyl]pyrrolidin-3-yl]carbamate
CID 97175514

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-amino-1-(4-aminophenyl)ethyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-amino-1-(4-aminophenyl)ethyl]pyrrolidin-3-yl]carbamate (CID 44890974) is tert-butyl N-[1-[2-amino-1-(4-aminophenyl)ethyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-amino-1-(4-aminophenyl)ethyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-amino-1-(4-aminophenyl)ethyl]pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(C(CN)c2ccc(N)cc2)C1.
What is the InChIKey of tert-butyl N-[1-[2-amino-1-(4-aminophenyl)ethyl]pyrrolidin-3-yl]carbamate?
The InChIKey is VKXBJVVMIPLVRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2/c1-17(2,3)23-16(22)20-14-8-9-21(11-14)15(10-18)12-4-6-13(19)7-5-12/h4-7,14-15H,8-11,18-19H2,1-3H3,(H,20,22).
What are the key properties of tert-butyl N-[1-[2-amino-1-(4-aminophenyl)ethyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[1-[2-amino-1-(4-aminophenyl)ethyl]pyrrolidin-3-yl]carbamate has a molecular weight of 320.44 g/mol, XLogP of 1.87, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-amino-1-(4-aminophenyl)ethyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 44890974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).