(5-carbamoyl-2-adamantyl) (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpyrrolidine-1-carboxylate

C27H37N3O5 — CID 58254815

IUPAC(5-carbamoyl-2-adamantyl) (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N[C@]1(c2ccccc2)CCN(C(=O)OC2C3CC4CC2CC(C(N)=O)(C4)C3)C1
InChIInChI=1S/C27H37N3O5/c1-25(2,3)35-23(32)29-27(20-7-5-4-6-8-20)9-10-30(16-27)24(33)34-21-18-11-17-12-19(21)15-26(13-17,14-18)22(28)31/h4-8,17-19,21H,9-16H2,1-3H3,(H2,28,31)(H,29,32)/t17?,18?,19?,21?,26?,27-/m1/s1
InChIKeyJXBPAEDDMPVPCH-RFYNXEKJSA-N
MW483.61 g/mol
LogP3.93
Rot. Bonds4

About (5-carbamoyl-2-adamantyl) (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpyrrolidine-1-carboxylate

(5-carbamoyl-2-adamantyl) (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpyrrolidine-1-carboxylate (PubChem CID 58254815) has the molecular formula C27H37N3O5 and a molecular weight of 483.61 g/mol. Its IUPAC name is (5-carbamoyl-2-adamantyl) (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(5-carbamoyl-2-adamantyl) (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpyrrolidine-1-carboxylate
PubChem CID58254815
Molecular FormulaC27H37N3O5
Molecular Weight483.61 g/mol
Exact Mass483.27
IUPAC Name(5-carbamoyl-2-adamantyl) (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N[C@]1(c2ccccc2)CCN(C(=O)OC2C3CC4CC2CC(C(N)=O)(C4)C3)C1
InChIInChI=1S/C27H37N3O5/c1-25(2,3)35-23(32)29-27(20-7-5-4-6-8-20)9-10-30(16-27)24(33)34-21-18-11-17-12-19(21)15-26(13-17,14-18)22(28)31/h4-8,17-19,21H,9-16H2,1-3H3,(H2,28,31)(H,29,32)/t17?,18?,19?,21?,26?,27-/m1/s1
InChIKeyJXBPAEDDMPVPCH-RFYNXEKJSA-N
XLogP3.93
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.61
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5-carbamoyl-2-adamantyl) (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpyrrolidine-1-carboxylate?
The IUPAC name of (5-carbamoyl-2-adamantyl) (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpyrrolidine-1-carboxylate (CID 58254815) is (5-carbamoyl-2-adamantyl) (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpyrrolidine-1-carboxylate.
What is the SMILES notation for (5-carbamoyl-2-adamantyl) (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpyrrolidine-1-carboxylate?
The canonical SMILES for (5-carbamoyl-2-adamantyl) (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N[C@]1(c2ccccc2)CCN(C(=O)OC2C3CC4CC2CC(C(N)=O)(C4)C3)C1.
What is the InChIKey of (5-carbamoyl-2-adamantyl) (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpyrrolidine-1-carboxylate?
The InChIKey is JXBPAEDDMPVPCH-RFYNXEKJSA-N. The full InChI is InChI=1S/C27H37N3O5/c1-25(2,3)35-23(32)29-27(20-7-5-4-6-8-20)9-10-30(16-27)24(33)34-21-18-11-17-12-19(21)15-26(13-17,14-18)22(28)31/h4-8,17-19,21H,9-16H2,1-3H3,(H2,28,31)(H,29,32)/t17?,18?,19?,21?,26?,27-/m1/s1.
What are the key properties of (5-carbamoyl-2-adamantyl) (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpyrrolidine-1-carboxylate?
(5-carbamoyl-2-adamantyl) (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpyrrolidine-1-carboxylate has a molecular weight of 483.61 g/mol, XLogP of 3.93, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-carbamoyl-2-adamantyl) (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpyrrolidine-1-carboxylate is sourced from PubChem (CID 58254815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).