(2S)-1-[(3S)-3-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl-methylamino]pyrrolidin-1-yl]-3-methoxypropan-2-ol

C16H29N5O2 — CID 97009601

IUPAC(2S)-1-[(3S)-3-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl-methylamino]pyrrolidin-1-yl]-3-methoxypropan-2-ol
SMILESCOC[C@@H](O)CN1CC[C@H](N(C)Cc2nnc(C3CC3)n2C)C1
InChIInChI=1S/C16H29N5O2/c1-19(10-15-17-18-16(20(15)2)12-4-5-12)13-6-7-21(8-13)9-14(22)11-23-3/h12-14,22H,4-11H2,1-3H3/t13-,14-/m0/s1
InChIKeyQGQQKOJFKBLVRD-KBPBESRZSA-N
MW323.44 g/mol
LogP0.21
Rot. Bonds8

About (2S)-1-[(3S)-3-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl-methylamino]pyrrolidin-1-yl]-3-methoxypropan-2-ol

(2S)-1-[(3S)-3-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl-methylamino]pyrrolidin-1-yl]-3-methoxypropan-2-ol (PubChem CID 97009601) has the molecular formula C16H29N5O2 and a molecular weight of 323.44 g/mol. Its IUPAC name is (2S)-1-[(3S)-3-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl-methylamino]pyrrolidin-1-yl]-3-methoxypropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(3S)-3-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl-methylamino]pyrrolidin-1-yl]-3-methoxypropan-2-ol
PubChem CID97009601
Molecular FormulaC16H29N5O2
Molecular Weight323.44 g/mol
Exact Mass323.23
IUPAC Name(2S)-1-[(3S)-3-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl-methylamino]pyrrolidin-1-yl]-3-methoxypropan-2-ol
SMILESCOC[C@@H](O)CN1CC[C@H](N(C)Cc2nnc(C3CC3)n2C)C1
InChIInChI=1S/C16H29N5O2/c1-19(10-15-17-18-16(20(15)2)12-4-5-12)13-6-7-21(8-13)9-14(22)11-23-3/h12-14,22H,4-11H2,1-3H3/t13-,14-/m0/s1
InChIKeyQGQQKOJFKBLVRD-KBPBESRZSA-N
XLogP0.21
TPSA66.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3S)-3-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl-methylamino]pyrrolidin-1-yl]-3-methoxypropan-2-ol?
The IUPAC name of (2S)-1-[(3S)-3-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl-methylamino]pyrrolidin-1-yl]-3-methoxypropan-2-ol (CID 97009601) is (2S)-1-[(3S)-3-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl-methylamino]pyrrolidin-1-yl]-3-methoxypropan-2-ol.
What is the SMILES notation for (2S)-1-[(3S)-3-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl-methylamino]pyrrolidin-1-yl]-3-methoxypropan-2-ol?
The canonical SMILES for (2S)-1-[(3S)-3-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl-methylamino]pyrrolidin-1-yl]-3-methoxypropan-2-ol is COC[C@@H](O)CN1CC[C@H](N(C)Cc2nnc(C3CC3)n2C)C1.
What is the InChIKey of (2S)-1-[(3S)-3-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl-methylamino]pyrrolidin-1-yl]-3-methoxypropan-2-ol?
The InChIKey is QGQQKOJFKBLVRD-KBPBESRZSA-N. The full InChI is InChI=1S/C16H29N5O2/c1-19(10-15-17-18-16(20(15)2)12-4-5-12)13-6-7-21(8-13)9-14(22)11-23-3/h12-14,22H,4-11H2,1-3H3/t13-,14-/m0/s1.
What are the key properties of (2S)-1-[(3S)-3-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl-methylamino]pyrrolidin-1-yl]-3-methoxypropan-2-ol?
(2S)-1-[(3S)-3-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl-methylamino]pyrrolidin-1-yl]-3-methoxypropan-2-ol has a molecular weight of 323.44 g/mol, XLogP of 0.21, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3S)-3-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl-methylamino]pyrrolidin-1-yl]-3-methoxypropan-2-ol is sourced from PubChem (CID 97009601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).