tert-butyl N-[(3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyrrol-4-yl]carbamate

C14H25N3O4 — CID 101254770

IUPACtert-butyl N-[(3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyrrol-4-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1C=NC[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C14H25N3O4/c1-13(2,3)20-11(18)16-9-7-15-8-10(9)17-12(19)21-14(4,5)6/h7,9-10H,8H2,1-6H3,(H,16,18)(H,17,19)/t9-,10-/m0/s1
InChIKeyNASVZDOSAYTJCQ-UWVGGRQHSA-N
MW299.37 g/mol
LogP1.86
Rot. Bonds2

About tert-butyl N-[(3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyrrol-4-yl]carbamate

tert-butyl N-[(3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyrrol-4-yl]carbamate (PubChem CID 101254770) has the molecular formula C14H25N3O4 and a molecular weight of 299.37 g/mol. Its IUPAC name is tert-butyl N-[(3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyrrol-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyrrol-4-yl]carbamate
PubChem CID101254770
Molecular FormulaC14H25N3O4
Molecular Weight299.37 g/mol
Exact Mass299.18
IUPAC Nametert-butyl N-[(3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyrrol-4-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1C=NC[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C14H25N3O4/c1-13(2,3)20-11(18)16-9-7-15-8-10(9)17-12(19)21-14(4,5)6/h7,9-10H,8H2,1-6H3,(H,16,18)(H,17,19)/t9-,10-/m0/s1
InChIKeyNASVZDOSAYTJCQ-UWVGGRQHSA-N
XLogP1.86
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 25228230
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tert-butyl N-(3,4-dihydro-2H-pyrrol-4-yl)carbamate
CID 53819292
tert-Butyl {(3S)-4-amino-3-[(tert-butoxycarbonyl)amino]butyl}carbamate
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tert-butyl N-[1-(2-butylimidazol-2-yl)ethyl]carbamate
CID 67744261
tert-butyl N-[1-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]carbamate
CID 76539609
tert-butyl N-[(2R)-1-iminopropan-2-yl]carbamate
CID 88903297
tert-butyl N-(3-methyliminopropyl)carbamate
CID 90298099
tert-butyl N-[[4-(methoxyamino)-3,4-dihydro-2H-pyrrol-3-yl]methyl]carbamate
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tert-butyl N-(4-methyliminobutyl)carbamate
CID 118085013
tert-butyl N-[(2S)-1-methyliminopropan-2-yl]carbamate
CID 130934847

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyrrol-4-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyrrol-4-yl]carbamate (CID 101254770) is tert-butyl N-[(3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyrrol-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyrrol-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyrrol-4-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1C=NC[C@@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyrrol-4-yl]carbamate?
The InChIKey is NASVZDOSAYTJCQ-UWVGGRQHSA-N. The full InChI is InChI=1S/C14H25N3O4/c1-13(2,3)20-11(18)16-9-7-15-8-10(9)17-12(19)21-14(4,5)6/h7,9-10H,8H2,1-6H3,(H,16,18)(H,17,19)/t9-,10-/m0/s1.
What are the key properties of tert-butyl N-[(3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyrrol-4-yl]carbamate?
tert-butyl N-[(3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyrrol-4-yl]carbamate has a molecular weight of 299.37 g/mol, XLogP of 1.86, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyrrol-4-yl]carbamate is sourced from PubChem (CID 101254770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).