tert-butyl N-[(3S)-1-(4-aminobicyclo[2.2.1]heptane-1-carbonyl)pyrrolidin-3-yl]carbamate

C17H29N3O3 — CID 178183817

IUPACtert-butyl N-[(3S)-1-(4-aminobicyclo[2.2.1]heptane-1-carbonyl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCN(C(=O)C23CCC(N)(CC2)C3)C1
InChIInChI=1S/C17H29N3O3/c1-15(2,3)23-14(22)19-12-4-9-20(10-12)13(21)16-5-7-17(18,11-16)8-6-16/h12H,4-11,18H2,1-3H3,(H,19,22)/t12-,16?,17?/m0/s1
InChIKeyWCQUFAVNDWVYOY-CDEQTRAXSA-N
MW323.44 g/mol
LogP1.77
Rot. Bonds2

About tert-butyl N-[(3S)-1-(4-aminobicyclo[2.2.1]heptane-1-carbonyl)pyrrolidin-3-yl]carbamate

tert-butyl N-[(3S)-1-(4-aminobicyclo[2.2.1]heptane-1-carbonyl)pyrrolidin-3-yl]carbamate (PubChem CID 178183817) has the molecular formula C17H29N3O3 and a molecular weight of 323.44 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-(4-aminobicyclo[2.2.1]heptane-1-carbonyl)pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-(4-aminobicyclo[2.2.1]heptane-1-carbonyl)pyrrolidin-3-yl]carbamate
PubChem CID178183817
Molecular FormulaC17H29N3O3
Molecular Weight323.44 g/mol
Exact Mass323.22
IUPAC Nametert-butyl N-[(3S)-1-(4-aminobicyclo[2.2.1]heptane-1-carbonyl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCN(C(=O)C23CCC(N)(CC2)C3)C1
InChIInChI=1S/C17H29N3O3/c1-15(2,3)23-14(22)19-12-4-9-20(10-12)13(21)16-5-7-17(18,11-16)8-6-16/h12H,4-11,18H2,1-3H3,(H,19,22)/t12-,16?,17?/m0/s1
InChIKeyWCQUFAVNDWVYOY-CDEQTRAXSA-N
XLogP1.77
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[(3S)-1-(4-aminobicyclo[2.2.1]heptane-1-carbonyl)pyrrolidin-3-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[1-(4-aminobicyclo[2.2.1]heptane-1-carbonyl)piperidin-4-yl]carbamate
CID 178203068
tert-butyl N-(1-acetylpyrrolidin-3-yl)carbamate
CID 20716164
tert-butyl N-[(3R)-1-(3-chloropropanoyl)pyrrolidin-3-yl]carbamate
CID 170409265
tert-butyl N-[(3R)-1-[2-(methylamino)acetyl]pyrrolidin-3-yl]carbamate
CID 70792371
tert-butyl N-[1-[(E)-N'-hydroxycarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 89317609
tert-butyl N-[(3S)-1-carbamimidoylpyrrolidin-3-yl]carbamate
CID 95187739
tert-butyl N-[1-(cyclobutanecarbonyl)pyrrolidin-3-yl]carbamate
CID 75994018
2-chloroethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 70003507
tert-butyl carbamate;4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxobutanoic acid
CID 142587784
4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylic acid
CID 18784768
4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carbonyl]piperidine-1-carboxylic acid
CID 129278997
tert-butyl N-[(3S)-1-(4-methoxybutanoyl)pyrrolidin-3-yl]carbamate
CID 171063625

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-(4-aminobicyclo[2.2.1]heptane-1-carbonyl)pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-(4-aminobicyclo[2.2.1]heptane-1-carbonyl)pyrrolidin-3-yl]carbamate (CID 178183817) is tert-butyl N-[(3S)-1-(4-aminobicyclo[2.2.1]heptane-1-carbonyl)pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-(4-aminobicyclo[2.2.1]heptane-1-carbonyl)pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-(4-aminobicyclo[2.2.1]heptane-1-carbonyl)pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCN(C(=O)C23CCC(N)(CC2)C3)C1.
What is the InChIKey of tert-butyl N-[(3S)-1-(4-aminobicyclo[2.2.1]heptane-1-carbonyl)pyrrolidin-3-yl]carbamate?
The InChIKey is WCQUFAVNDWVYOY-CDEQTRAXSA-N. The full InChI is InChI=1S/C17H29N3O3/c1-15(2,3)23-14(22)19-12-4-9-20(10-12)13(21)16-5-7-17(18,11-16)8-6-16/h12H,4-11,18H2,1-3H3,(H,19,22)/t12-,16?,17?/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-(4-aminobicyclo[2.2.1]heptane-1-carbonyl)pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3S)-1-(4-aminobicyclo[2.2.1]heptane-1-carbonyl)pyrrolidin-3-yl]carbamate has a molecular weight of 323.44 g/mol, XLogP of 1.77, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-(4-aminobicyclo[2.2.1]heptane-1-carbonyl)pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 178183817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).