tert-butyl N-[3-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]propyl]carbamate

C14H27N3O2 — CID 156777962

IUPACtert-butyl N-[3-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCN1C[C@H]2CCN[C@H]2C1
InChIInChI=1S/C14H27N3O2/c1-14(2,3)19-13(18)16-6-4-8-17-9-11-5-7-15-12(11)10-17/h11-12,15H,4-10H2,1-3H3,(H,16,18)/t11-,12+/m1/s1
InChIKeyXTNQFRQKMIPFHY-NEPJUHHUSA-N
MW269.39 g/mol
LogP1.19
Rot. Bonds4

About tert-butyl N-[3-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]propyl]carbamate

tert-butyl N-[3-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]propyl]carbamate (PubChem CID 156777962) has the molecular formula C14H27N3O2 and a molecular weight of 269.39 g/mol. Its IUPAC name is tert-butyl N-[3-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]propyl]carbamate
PubChem CID156777962
Molecular FormulaC14H27N3O2
Molecular Weight269.39 g/mol
Exact Mass269.21
IUPAC Nametert-butyl N-[3-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCN1C[C@H]2CCN[C@H]2C1
InChIInChI=1S/C14H27N3O2/c1-14(2,3)19-13(18)16-6-4-8-17-9-11-5-7-15-12(11)10-17/h11-12,15H,4-10H2,1-3H3,(H,16,18)/t11-,12+/m1/s1
InChIKeyXTNQFRQKMIPFHY-NEPJUHHUSA-N
XLogP1.19
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl N-[3-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]propyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aS,6aS)-5-pentyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole
CID 64851796
(3aS,6aS)-5-(3-ethylsulfonylpropyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole
CID 65096945
tert-butyl N-(4-piperazin-1-ylbutyl)carbamate
CID 4134691
tert-butyl N-[5-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]piperazin-1-yl]pentyl]carbamate
CID 68676140
tert-butyl 2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]acetate
CID 102683054
tert-butyl N-[3-(4-methylazepan-1-yl)propyl]carbamate
CID 143014602
2-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]piperidin-4-yl]oxyacetic acid
CID 138726762
tert-butyl N-[3-[(2R)-2-[(2-methylpropan-2-yl)oxy]morpholin-4-yl]propyl]carbamate
CID 69195735
tert-butyl N-[5-(3-carbamoylpyrrolidin-1-yl)pentyl]carbamate
CID 126820899
tert-butyl N-[2-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)ethyl]carbamate
CID 117274207
tert-butyl N-[2-(4-methylpiperazin-2-yl)ethyl]carbamate
CID 82386141
tert-butyl N-[2-(2-cyclopropylpyrrolidin-3-yl)ethyl]carbamate
CID 84804757

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]propyl]carbamate (CID 156777962) is tert-butyl N-[3-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]propyl]carbamate is CC(C)(C)OC(=O)NCCCN1C[C@H]2CCN[C@H]2C1.
What is the InChIKey of tert-butyl N-[3-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]propyl]carbamate?
The InChIKey is XTNQFRQKMIPFHY-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H27N3O2/c1-14(2,3)19-13(18)16-6-4-8-17-9-11-5-7-15-12(11)10-17/h11-12,15H,4-10H2,1-3H3,(H,16,18)/t11-,12+/m1/s1.
What are the key properties of tert-butyl N-[3-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]propyl]carbamate?
tert-butyl N-[3-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]propyl]carbamate has a molecular weight of 269.39 g/mol, XLogP of 1.19, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]propyl]carbamate is sourced from PubChem (CID 156777962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).