(1S)-N-[[1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)cyclopropyl]methyl]-2-phenylcyclopropan-1-amine

C20H29N3 — CID 155266249

IUPAC(1S)-N-[[1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)cyclopropyl]methyl]-2-phenylcyclopropan-1-amine
SMILESc1ccc(C2C[C@@H]2NCC2(CN3CC4CNCC4C3)CC2)cc1
InChIInChI=1S/C20H29N3/c1-2-4-15(5-3-1)18-8-19(18)22-13-20(6-7-20)14-23-11-16-9-21-10-17(16)12-23/h1-5,16-19,21-22H,6-14H2/t16?,17?,18?,19-/m0/s1
InChIKeyDTFYPBCVVMSIMQ-LFVBFMBRSA-N
MW311.47 g/mol
LogP2.06
Rot. Bonds6

About (1S)-N-[[1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)cyclopropyl]methyl]-2-phenylcyclopropan-1-amine

(1S)-N-[[1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)cyclopropyl]methyl]-2-phenylcyclopropan-1-amine (PubChem CID 155266249) has the molecular formula C20H29N3 and a molecular weight of 311.47 g/mol. Its IUPAC name is (1S)-N-[[1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)cyclopropyl]methyl]-2-phenylcyclopropan-1-amine.

Molecular Properties

Compound Name(1S)-N-[[1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)cyclopropyl]methyl]-2-phenylcyclopropan-1-amine
PubChem CID155266249
Molecular FormulaC20H29N3
Molecular Weight311.47 g/mol
Exact Mass311.24
IUPAC Name(1S)-N-[[1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)cyclopropyl]methyl]-2-phenylcyclopropan-1-amine
SMILESc1ccc(C2C[C@@H]2NCC2(CN3CC4CNCC4C3)CC2)cc1
InChIInChI=1S/C20H29N3/c1-2-4-15(5-3-1)18-8-19(18)22-13-20(6-7-20)14-23-11-16-9-21-10-17(16)12-23/h1-5,16-19,21-22H,6-14H2/t16?,17?,18?,19-/m0/s1
InChIKeyDTFYPBCVVMSIMQ-LFVBFMBRSA-N
XLogP2.06
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.47
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1S)-N-[[1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)cyclopropyl]methyl]-2-phenylcyclopropan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-N-[[1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)cyclopropyl]methyl]-2-phenylcyclopropan-1-amine?
The IUPAC name of (1S)-N-[[1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)cyclopropyl]methyl]-2-phenylcyclopropan-1-amine (CID 155266249) is (1S)-N-[[1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)cyclopropyl]methyl]-2-phenylcyclopropan-1-amine.
What is the SMILES notation for (1S)-N-[[1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)cyclopropyl]methyl]-2-phenylcyclopropan-1-amine?
The canonical SMILES for (1S)-N-[[1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)cyclopropyl]methyl]-2-phenylcyclopropan-1-amine is c1ccc(C2C[C@@H]2NCC2(CN3CC4CNCC4C3)CC2)cc1.
What is the InChIKey of (1S)-N-[[1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)cyclopropyl]methyl]-2-phenylcyclopropan-1-amine?
The InChIKey is DTFYPBCVVMSIMQ-LFVBFMBRSA-N. The full InChI is InChI=1S/C20H29N3/c1-2-4-15(5-3-1)18-8-19(18)22-13-20(6-7-20)14-23-11-16-9-21-10-17(16)12-23/h1-5,16-19,21-22H,6-14H2/t16?,17?,18?,19-/m0/s1.
What are the key properties of (1S)-N-[[1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)cyclopropyl]methyl]-2-phenylcyclopropan-1-amine?
(1S)-N-[[1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)cyclopropyl]methyl]-2-phenylcyclopropan-1-amine has a molecular weight of 311.47 g/mol, XLogP of 2.06, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[[1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)cyclopropyl]methyl]-2-phenylcyclopropan-1-amine is sourced from PubChem (CID 155266249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).